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  • Arctic Code Vault Contributor

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@swcarpentry @psi4 @openforcefield @MolSSI @PyQC @MolSSI-Education @EntosAI

Pinned

  1. Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 446 281

  2. A distributed compute and database platform for quantum chemistry.

    Python 87 30

  3. ⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

    Python 294 27

  4. Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 143 97

  5. Fast computation of a gaussian and its derivative on a grid.

    Python 13 7

  6. Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 150 36

3,195 contributions in the last year

Jul Aug Sep Oct Nov Dec Jan Feb Mar Apr May Jun Jul Mon Wed Fri

Contribution activity

July 2020

Created a pull request in dgasmith/opt_einsum that received 1 comment

Docs: Adds v3.3.0 changelog

Description Provide a brief description of the PR's purpose here. Status Ready to go

+15 −0 1 comment

Created an issue in dgasmith/opt_einsum that received 2 comments

Einsum output order

I was pinged about an issue in the einsum optimization implementation that we are not careful enough in correctly replicating the order restriction…

2 comments
260 contributions in private repositories Jul 1 – Jul 18

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